REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kpq_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.143 176.117 0.043 0.000 1.063 1 I CA 0.000 61.310 61.300 0.017 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 2 Q N 3.414 123.265 119.800 0.085 0.000 2.456 2 Q HA 0.714 5.069 4.340 0.026 0.000 0.284 2 Q C -1.368 174.744 176.000 0.186 0.000 1.061 2 Q CA -1.154 54.749 55.803 0.168 0.000 0.799 2 Q CB 3.307 32.150 28.738 0.175 0.000 1.445 2 Q HN 0.617 nan 8.270 nan 0.000 0.411 3 R N 0.532 121.199 120.500 0.278 0.000 2.513 3 R HA 0.415 4.771 4.340 0.026 0.000 0.301 3 R C -0.908 175.520 176.300 0.213 0.000 0.968 3 R CA -0.605 55.626 56.100 0.219 0.000 0.872 3 R CB 2.271 32.690 30.300 0.199 0.000 1.177 3 R HN 0.471 nan 8.270 nan 0.000 0.444 4 T N 4.349 118.985 114.554 0.136 0.000 2.884 4 T HA 0.243 4.609 4.350 0.026 0.000 0.298 4 T C -2.135 172.571 174.700 0.011 0.000 0.998 4 T CA -1.587 60.552 62.100 0.065 0.000 1.124 4 T CB 0.699 69.613 68.868 0.077 0.000 0.931 4 T HN 0.300 nan 8.240 nan 0.000 0.531 5 P HA 0.154 nan 4.420 nan 0.000 0.268 5 P C -0.688 176.618 177.300 0.010 0.000 1.204 5 P CA -0.121 62.953 63.100 -0.043 0.000 0.768 5 P CB 0.454 31.969 31.700 -0.307 0.000 0.842 6 K N 2.956 123.392 120.400 0.059 0.000 2.218 6 K HA 0.471 4.807 4.320 0.026 0.000 0.276 6 K C 0.112 176.732 176.600 0.034 0.000 1.022 6 K CA -0.354 55.960 56.287 0.045 0.000 0.946 6 K CB 0.483 33.015 32.500 0.054 0.000 1.000 6 K HN 0.438 nan 8.250 nan 0.000 0.468 7 I N 2.379 122.981 120.570 0.052 0.000 2.499 7 I HA 0.206 4.392 4.170 0.026 0.000 0.288 7 I C -0.714 175.487 176.117 0.141 0.000 1.048 7 I CA -0.697 60.648 61.300 0.075 0.000 1.062 7 I CB 1.893 39.918 38.000 0.042 0.000 1.238 7 I HN 0.420 nan 8.210 nan 0.000 0.426 8 Q N 5.273 125.216 119.800 0.239 0.000 2.323 8 Q HA 0.663 5.019 4.340 0.026 0.000 0.271 8 Q C -1.391 174.892 176.000 0.472 0.000 1.048 8 Q CA -0.911 55.088 55.803 0.327 0.000 0.792 8 Q CB 3.657 32.573 28.738 0.298 0.000 1.280 8 Q HN 0.413 nan 8.270 nan 0.000 0.441 9 V N 3.285 123.463 119.914 0.439 0.000 2.448 9 V HA 0.654 4.789 4.120 0.026 0.000 0.295 9 V C -0.989 175.464 176.094 0.600 0.000 1.025 9 V CA -0.699 61.829 62.300 0.380 0.000 0.859 9 V CB 0.287 32.284 31.823 0.290 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.431 10 Y N 1.583 122.013 120.300 0.216 0.000 2.779 10 Y HA 0.776 5.340 4.550 0.023 0.000 0.340 10 Y C -0.428 175.488 175.900 0.026 0.000 1.252 10 Y CA -1.263 57.012 58.100 0.292 0.000 1.072 10 Y CB 0.929 39.525 38.460 0.226 0.000 1.343 10 Y HN 0.563 nan 8.280 nan 0.000 0.450 11 S N 0.610 116.464 115.700 0.258 0.000 2.593 11 S HA 0.480 4.966 4.470 0.026 0.000 0.297 11 S C 0.639 175.343 174.600 0.174 0.000 1.112 11 S CA -0.587 57.674 58.200 0.102 0.000 1.043 11 S CB 2.326 65.714 63.200 0.313 0.000 1.054 11 S HN 1.030 nan 8.310 nan 0.000 0.516 12 R N 0.654 121.199 120.500 0.075 0.000 2.075 12 R HA -0.036 4.319 4.340 0.026 0.000 0.232 12 R C 0.165 176.350 176.300 -0.192 0.000 1.126 12 R CA 1.160 57.207 56.100 -0.088 0.000 0.963 12 R CB -0.153 30.020 30.300 -0.211 0.000 0.858 12 R HN 0.785 nan 8.270 nan 0.000 0.435 13 H N -0.498 118.678 119.070 0.176 0.000 2.676 13 H HA 0.353 4.925 4.556 0.027 0.000 0.352 13 H C -2.333 173.095 175.328 0.167 0.000 1.193 13 H CA -2.673 53.460 56.048 0.141 0.000 1.243 13 H CB 1.207 31.036 29.762 0.111 0.000 1.751 13 H HN 0.035 nan 8.280 nan 0.000 0.567 14 P HA 0.076 nan 4.420 nan 0.000 0.268 14 P C -0.653 176.782 177.300 0.225 0.000 1.204 14 P CA -0.158 63.075 63.100 0.222 0.000 0.768 14 P CB 0.396 32.187 31.700 0.152 0.000 0.842 15 A N 2.721 125.708 122.820 0.277 0.000 2.450 15 A HA 0.269 4.605 4.320 0.026 0.000 0.255 15 A C 0.175 177.855 177.584 0.159 0.000 1.096 15 A CA 0.138 52.344 52.037 0.283 0.000 0.778 15 A CB -0.225 19.106 19.000 0.552 0.000 1.031 15 A HN 0.592 nan 8.150 nan 0.000 0.494 16 E N 2.775 123.025 120.200 0.083 0.000 2.278 16 E HA 0.160 4.526 4.350 0.026 0.000 0.272 16 E C -1.120 175.481 176.600 0.002 0.000 0.890 16 E CA -0.829 55.596 56.400 0.041 0.000 0.770 16 E CB 0.858 30.569 29.700 0.018 0.000 1.212 16 E HN 0.748 nan 8.360 nan 0.000 0.415 17 N N 1.875 120.587 118.700 0.020 0.000 2.412 17 N HA 0.082 4.838 4.740 0.026 0.000 0.258 17 N C 0.906 176.401 175.510 -0.025 0.000 1.236 17 N CA 1.638 54.692 53.050 0.007 0.000 0.882 17 N CB 0.982 39.488 38.487 0.032 0.000 1.066 17 N HN 0.889 nan 8.380 nan 0.000 0.465 18 G N 0.656 109.425 108.800 -0.052 0.000 2.179 18 G HA2 -0.305 3.670 3.960 0.026 0.000 0.260 18 G HA3 -0.305 3.670 3.960 0.026 0.000 0.260 18 G C 0.257 175.107 174.900 -0.083 0.000 0.977 18 G CA 0.538 45.603 45.100 -0.058 0.000 0.641 18 G HN 0.583 nan 8.290 nan 0.000 0.533 19 K N 1.072 121.406 120.400 -0.109 0.000 2.206 19 K HA 0.672 5.008 4.320 0.026 0.000 0.264 19 K C 0.444 176.929 176.600 -0.193 0.000 0.967 19 K CA -0.097 56.118 56.287 -0.120 0.000 0.844 19 K CB 1.341 33.788 32.500 -0.088 0.000 1.099 19 K HN 0.112 nan 8.250 nan 0.000 0.441 20 S N 3.283 118.878 115.700 -0.175 0.000 2.562 20 S HA 0.245 4.730 4.470 0.026 0.000 0.281 20 S C -0.395 174.085 174.600 -0.200 0.000 1.333 20 S CA -0.202 57.863 58.200 -0.226 0.000 1.052 20 S CB 0.047 63.145 63.200 -0.171 0.000 0.884 20 S HN 0.711 nan 8.310 nan 0.000 0.506 21 N N 1.448 119.986 118.700 -0.270 0.000 3.039 21 N HA 0.470 5.225 4.740 0.026 0.000 0.257 21 N C -2.067 173.444 175.510 0.001 0.000 1.497 21 N CA -0.575 52.461 53.050 -0.024 0.000 0.861 21 N CB 0.818 39.227 38.487 -0.130 0.000 1.479 21 N HN 0.472 nan 8.380 nan 0.000 0.547 22 F N 0.835 120.958 119.950 0.288 0.000 2.495 22 F HA 0.509 5.050 4.527 0.025 0.000 0.327 22 F C 0.063 175.812 175.800 -0.084 0.000 1.103 22 F CA -0.773 57.331 58.000 0.173 0.000 0.949 22 F CB 1.527 40.555 39.000 0.047 0.000 1.142 22 F HN 0.213 nan 8.300 nan 0.000 0.457 23 L N 4.888 125.894 121.223 -0.362 0.000 2.264 23 L HA 0.495 4.850 4.340 0.026 0.000 0.289 23 L C -0.867 175.744 176.870 -0.431 0.000 1.044 23 L CA -0.156 54.117 54.840 -0.946 0.000 0.807 23 L CB 0.241 41.378 42.059 -1.535 0.000 1.192 23 L HN 0.458 nan 8.230 nan 0.000 0.425 24 N N 3.544 121.925 118.700 -0.531 0.000 2.361 24 N HA 0.420 5.176 4.740 0.026 0.000 0.302 24 N C -1.439 173.853 175.510 -0.362 0.000 1.074 24 N CA -0.330 52.448 53.050 -0.452 0.000 0.850 24 N CB 1.929 39.864 38.487 -0.921 0.000 1.228 24 N HN 0.602 nan 8.380 nan 0.000 0.491 25 c N 3.326 121.907 118.600 -0.033 0.000 2.322 25 c HA 0.451 5.036 4.570 0.026 0.000 0.324 25 c C -1.041 173.255 174.090 0.344 0.000 1.249 25 c CA -0.719 55.685 56.329 0.124 0.000 1.453 25 c CB -1.080 41.476 42.510 0.076 0.000 2.145 25 c HN 0.664 nan 8.230 nan 0.000 0.466 26 Y N 6.625 127.108 120.300 0.305 0.000 2.353 26 Y HA 0.587 5.156 4.550 0.031 0.000 0.340 26 Y C -0.128 175.949 175.900 0.294 0.000 0.972 26 Y CA -0.680 57.634 58.100 0.356 0.000 1.157 26 Y CB 1.266 39.989 38.460 0.440 0.000 1.157 26 Y HN 0.657 nan 8.280 nan 0.000 0.495 27 V N 3.678 123.582 119.914 -0.016 0.000 2.459 27 V HA 0.929 5.065 4.120 0.026 0.000 0.295 27 V C -0.421 175.666 176.094 -0.012 0.000 1.029 27 V CA -0.309 61.976 62.300 -0.026 0.000 0.874 27 V CB 0.770 32.572 31.823 -0.035 0.000 0.985 27 V HN 0.822 nan 8.190 nan 0.000 0.438 28 S N 1.878 117.598 115.700 0.034 0.000 2.671 28 S HA 0.865 5.351 4.470 0.026 0.000 0.277 28 S C 0.663 175.369 174.600 0.177 0.000 1.165 28 S CA 0.029 58.254 58.200 0.041 0.000 0.822 28 S CB 1.234 64.268 63.200 -0.277 0.000 1.150 28 S HN 2.606 nan 8.310 nan 0.000 0.479 29 G N 0.170 109.008 108.800 0.063 0.000 2.155 29 G HA2 -0.192 3.784 3.960 0.026 0.000 0.257 29 G HA3 -0.192 3.784 3.960 0.026 0.000 0.257 29 G C -0.200 174.771 174.900 0.118 0.000 0.983 29 G CA 0.641 45.785 45.100 0.073 0.000 0.676 29 G HN 1.694 nan 8.290 nan 0.000 0.528 30 F N -0.561 119.430 119.950 0.068 0.000 2.470 30 F HA 0.900 5.442 4.527 0.025 0.000 0.329 30 F C -0.051 175.918 175.800 0.280 0.000 1.072 30 F CA -1.816 56.201 58.000 0.029 0.000 0.989 30 F CB 1.565 40.387 39.000 -0.297 0.000 1.193 30 F HN 0.160 nan 8.300 nan 0.000 0.481 31 H N 2.401 121.727 119.070 0.428 0.000 3.099 31 H HA 0.346 4.916 4.556 0.022 0.000 0.342 31 H C -3.051 172.567 175.328 0.484 0.000 1.054 31 H CA -1.585 54.743 56.048 0.467 0.000 1.328 31 H CB 3.098 33.001 29.762 0.236 0.000 1.876 31 H HN 0.508 nan 8.280 nan 0.000 0.495 32 P HA 0.096 nan 4.420 nan 0.000 0.297 32 P C 0.576 177.999 177.300 0.205 0.000 1.303 32 P CA -0.196 63.044 63.100 0.233 0.000 0.753 32 P CB 0.996 32.786 31.700 0.151 0.000 1.281 33 S N -2.606 112.939 115.700 -0.258 0.000 2.470 33 S HA 0.002 4.488 4.470 0.026 0.000 0.225 33 S C 0.522 175.098 174.600 -0.039 0.000 1.006 33 S CA 0.204 58.090 58.200 -0.524 0.000 0.934 33 S CB -0.912 61.518 63.200 -1.284 0.000 0.778 33 S HN 0.322 nan 8.310 nan 0.000 0.517 34 D N 1.771 122.142 120.400 -0.048 0.000 2.487 34 D HA 0.416 5.071 4.640 0.026 0.000 0.243 34 D C -0.469 175.832 176.300 0.002 0.000 1.154 34 D CA 0.678 54.650 54.000 -0.046 0.000 0.876 34 D CB 0.585 41.333 40.800 -0.087 0.000 1.161 34 D HN 0.410 nan 8.370 nan 0.000 0.478 35 I N 0.955 121.493 120.570 -0.053 0.000 2.842 35 I HA 0.157 4.343 4.170 0.026 0.000 0.297 35 I C -1.407 174.627 176.117 -0.138 0.000 1.380 35 I CA -0.681 60.541 61.300 -0.129 0.000 1.018 35 I CB 2.164 39.907 38.000 -0.429 0.000 1.311 35 I HN 0.163 nan 8.210 nan 0.000 0.439 36 E N 6.397 126.498 120.200 -0.164 0.000 2.165 36 E HA 0.653 5.019 4.350 0.026 0.000 0.266 36 E C -2.012 174.419 176.600 -0.282 0.000 0.889 36 E CA -0.593 55.705 56.400 -0.170 0.000 0.756 36 E CB 1.867 31.501 29.700 -0.110 0.000 1.131 36 E HN 0.405 nan 8.360 nan 0.000 0.411 37 V N 4.615 124.262 119.914 -0.445 0.000 2.531 37 V HA 0.360 4.496 4.120 0.026 0.000 0.301 37 V C -0.818 175.017 176.094 -0.432 0.000 1.034 37 V CA -0.936 60.988 62.300 -0.627 0.000 0.865 37 V CB 1.896 32.894 31.823 -1.374 0.000 0.995 37 V HN 0.742 nan 8.190 nan 0.000 0.424 38 D N 3.951 124.204 120.400 -0.245 0.000 2.342 38 D HA 0.620 5.276 4.640 0.026 0.000 0.243 38 D C -0.594 175.652 176.300 -0.091 0.000 1.019 38 D CA -0.304 53.622 54.000 -0.123 0.000 0.864 38 D CB 2.780 43.535 40.800 -0.073 0.000 1.315 38 D HN 0.299 nan 8.370 nan 0.000 0.468 39 L N 1.549 122.749 121.223 -0.038 0.000 2.309 39 L HA 0.480 4.835 4.340 0.026 0.000 0.282 39 L C -0.284 176.593 176.870 0.012 0.000 1.036 39 L CA -0.738 54.094 54.840 -0.013 0.000 0.806 39 L CB 1.015 43.065 42.059 -0.015 0.000 1.220 39 L HN 0.103 nan 8.230 nan 0.000 0.429 40 L N 3.617 124.860 121.223 0.032 0.000 2.329 40 L HA 0.556 4.912 4.340 0.026 0.000 0.279 40 L C -0.323 176.555 176.870 0.013 0.000 1.014 40 L CA -0.605 54.246 54.840 0.019 0.000 0.814 40 L CB 1.913 43.975 42.059 0.004 0.000 1.257 40 L HN 0.509 nan 8.230 nan 0.000 0.424 41 K N 3.196 123.553 120.400 -0.072 0.000 2.450 41 K HA 0.291 4.627 4.320 0.026 0.000 0.257 41 K C -0.366 176.098 176.600 -0.226 0.000 0.953 41 K CA -0.496 55.611 56.287 -0.301 0.000 0.844 41 K CB 0.724 33.101 32.500 -0.206 0.000 1.103 41 K HN 0.641 nan 8.250 nan 0.000 0.429 42 N N 3.250 121.796 118.700 -0.258 0.000 2.721 42 N HA -0.227 4.528 4.740 0.026 0.000 0.249 42 N C 0.547 176.013 175.510 -0.074 0.000 1.072 42 N CA 1.581 54.550 53.050 -0.135 0.000 0.710 42 N CB -1.241 37.174 38.487 -0.119 0.000 0.993 42 N HN 1.115 nan 8.380 nan 0.000 0.547 43 G N -1.320 107.444 108.800 -0.060 0.000 2.199 43 G HA2 -0.311 3.665 3.960 0.026 0.000 0.254 43 G HA3 -0.311 3.665 3.960 0.026 0.000 0.254 43 G C -0.183 174.701 174.900 -0.027 0.000 0.982 43 G CA 0.612 45.694 45.100 -0.031 0.000 0.632 43 G HN 0.556 nan 8.290 nan 0.000 0.529 44 E N -0.009 120.170 120.200 -0.035 0.000 2.202 44 E HA 0.543 4.909 4.350 0.026 0.000 0.272 44 E C 0.350 176.940 176.600 -0.017 0.000 0.951 44 E CA -0.992 55.394 56.400 -0.024 0.000 0.813 44 E CB 1.456 31.142 29.700 -0.024 0.000 1.151 44 E HN 0.290 nan 8.360 nan 0.000 0.398 45 R N 2.457 122.950 120.500 -0.011 0.000 2.522 45 R HA 0.110 4.465 4.340 0.026 0.000 0.284 45 R C -0.467 175.836 176.300 0.005 0.000 1.032 45 R CA -0.061 56.036 56.100 -0.005 0.000 1.049 45 R CB 0.240 30.535 30.300 -0.007 0.000 0.956 45 R HN 0.474 nan 8.270 nan 0.000 0.422 46 I N 4.024 124.603 120.570 0.015 0.000 2.441 46 I HA 0.066 4.252 4.170 0.026 0.000 0.287 46 I C 0.538 176.666 176.117 0.019 0.000 1.049 46 I CA 0.060 61.375 61.300 0.026 0.000 1.381 46 I CB 1.231 39.258 38.000 0.045 0.000 1.409 46 I HN 0.518 nan 8.210 nan 0.000 0.523 47 E N 5.670 125.880 120.200 0.016 0.000 2.349 47 E HA 0.220 4.586 4.350 0.026 0.000 0.265 47 E C -0.164 176.440 176.600 0.006 0.000 1.064 47 E CA -0.645 55.762 56.400 0.011 0.000 0.886 47 E CB 0.677 30.382 29.700 0.009 0.000 1.036 47 E HN 0.388 nan 8.360 nan 0.000 0.413 48 K N -0.552 119.849 120.400 0.001 0.000 3.160 48 K HA -0.162 4.174 4.320 0.026 0.000 0.280 48 K C -0.558 176.018 176.600 -0.041 0.000 1.154 48 K CA -0.024 56.254 56.287 -0.016 0.000 0.822 48 K CB -1.509 30.983 32.500 -0.013 0.000 1.239 48 K HN 0.249 nan 8.250 nan 0.000 0.489 49 V N 1.596 121.496 119.914 -0.023 0.000 2.599 49 V HA -0.053 4.083 4.120 0.026 0.000 0.300 49 V C 0.973 176.974 176.094 -0.154 0.000 1.034 49 V CA 0.626 62.893 62.300 -0.054 0.000 1.115 49 V CB 0.937 32.789 31.823 0.048 0.000 0.934 49 V HN 0.168 nan 8.190 nan 0.000 0.485 50 E N 2.891 122.829 120.200 -0.436 0.000 2.250 50 E HA 0.603 4.968 4.350 0.026 0.000 0.269 50 E C -0.830 175.344 176.600 -0.709 0.000 1.018 50 E CA -0.598 55.407 56.400 -0.658 0.000 0.873 50 E CB 1.335 30.524 29.700 -0.851 0.000 1.134 50 E HN 0.961 nan 8.360 nan 0.000 0.403 51 H N -2.116 116.662 119.070 -0.488 0.000 2.895 51 H HA 0.499 5.072 4.556 0.029 0.000 0.373 51 H C -0.729 174.553 175.328 -0.078 0.000 1.174 51 H CA -1.193 54.589 56.048 -0.443 0.000 1.144 51 H CB 0.850 29.921 29.762 -1.152 0.000 1.793 51 H HN 0.404 nan 8.280 nan 0.000 0.551 52 S N 0.936 116.770 115.700 0.224 0.000 2.589 52 S HA 0.073 4.559 4.470 0.026 0.000 0.265 52 S C -0.279 174.439 174.600 0.197 0.000 1.342 52 S CA -0.693 57.623 58.200 0.192 0.000 1.005 52 S CB 0.320 63.642 63.200 0.204 0.000 0.909 52 S HN 0.693 nan 8.310 nan 0.000 0.555 53 D N 0.977 121.448 120.400 0.119 0.000 2.389 53 D HA 0.132 4.787 4.640 0.026 0.000 0.247 53 D C 0.139 176.473 176.300 0.057 0.000 1.128 53 D CA -0.333 53.723 54.000 0.093 0.000 0.884 53 D CB 0.467 41.297 40.800 0.049 0.000 1.194 53 D HN 0.508 nan 8.370 nan 0.000 0.441 54 L N 2.377 123.632 121.223 0.052 0.000 2.660 54 L HA -0.046 4.310 4.340 0.026 0.000 0.272 54 L C -0.263 176.602 176.870 -0.009 0.000 1.194 54 L CA 0.925 55.780 54.840 0.026 0.000 0.945 54 L CB -0.208 41.867 42.059 0.025 0.000 1.212 54 L HN 0.259 nan 8.230 nan 0.000 0.490 55 S N 4.458 120.037 115.700 -0.203 0.000 2.740 55 S HA 0.871 5.356 4.470 0.026 0.000 0.300 55 S C -0.865 173.474 174.600 -0.436 0.000 1.147 55 S CA -0.454 57.504 58.200 -0.403 0.000 0.871 55 S CB 1.689 64.531 63.200 -0.597 0.000 1.173 55 S HN 0.543 nan 8.310 nan 0.000 0.510 56 F N -1.500 118.227 119.950 -0.372 0.000 2.668 56 F HA 0.817 5.360 4.527 0.026 0.000 0.309 56 F C -0.400 175.422 175.800 0.037 0.000 1.117 56 F CA -1.007 56.842 58.000 -0.250 0.000 0.951 56 F CB 0.687 39.419 39.000 -0.447 0.000 1.323 56 F HN 0.443 nan 8.300 nan 0.000 0.451 57 S N 0.605 116.496 115.700 0.319 0.000 2.686 57 S HA 0.297 4.782 4.470 0.026 0.000 0.270 57 S C 0.848 175.448 174.600 -0.000 0.000 1.194 57 S CA -0.903 57.390 58.200 0.156 0.000 0.990 57 S CB 1.085 64.348 63.200 0.104 0.000 1.029 57 S HN 0.710 nan 8.310 nan 0.000 0.560 58 K N 0.955 121.283 120.400 -0.120 0.000 2.209 58 K HA -0.112 4.224 4.320 0.026 0.000 0.204 58 K C 0.860 177.183 176.600 -0.461 0.000 1.048 58 K CA 1.387 57.500 56.287 -0.290 0.000 0.940 58 K CB -0.288 32.092 32.500 -0.199 0.000 0.729 58 K HN 0.631 nan 8.250 nan 0.000 0.451 59 D N -1.117 119.128 120.400 -0.259 0.000 2.336 59 D HA -0.134 4.522 4.640 0.026 0.000 0.229 59 D C -0.084 176.168 176.300 -0.080 0.000 1.061 59 D CA -0.064 53.823 54.000 -0.189 0.000 0.875 59 D CB -0.414 40.362 40.800 -0.040 0.000 0.904 59 D HN 0.406 nan 8.370 nan 0.000 0.525 60 W N -0.075 121.195 121.300 -0.050 0.000 1.440 60 W HA -0.283 4.390 4.660 0.022 0.000 0.242 60 W C 0.386 176.667 176.519 -0.397 0.000 0.991 60 W CA 0.466 57.648 57.345 -0.272 0.000 0.407 60 W CB -2.328 26.947 29.460 -0.308 0.000 1.999 60 W HN 0.197 nan 8.180 nan 0.000 1.219 61 S N 0.873 116.549 115.700 -0.039 0.000 2.580 61 S HA 0.616 5.102 4.470 0.026 0.000 0.274 61 S C -0.209 174.205 174.600 -0.309 0.000 1.329 61 S CA -0.617 57.498 58.200 -0.141 0.000 1.036 61 S CB 0.821 64.018 63.200 -0.006 0.000 0.919 61 S HN 0.070 nan 8.310 nan 0.000 0.515 62 F N 1.624 121.333 119.950 -0.402 0.000 2.370 62 F HA 0.570 5.109 4.527 0.021 0.000 0.324 62 F C 0.207 175.614 175.800 -0.654 0.000 1.116 62 F CA -0.623 57.023 58.000 -0.591 0.000 1.123 62 F CB 0.780 39.249 39.000 -0.886 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.484 119.772 120.300 -0.073 0.000 2.544 63 Y HA 0.835 5.399 4.550 0.023 0.000 0.342 63 Y C -2.035 174.014 175.900 0.249 0.000 1.062 63 Y CA -1.882 56.241 58.100 0.038 0.000 1.023 63 Y CB 1.118 39.605 38.460 0.044 0.000 1.308 63 Y HN 0.475 nan 8.280 nan 0.000 0.457 64 L N 3.602 125.120 121.223 0.492 0.000 2.434 64 L HA 0.545 4.900 4.340 0.026 0.000 0.260 64 L C -1.657 175.550 176.870 0.562 0.000 0.983 64 L CA -1.078 54.032 54.840 0.449 0.000 0.820 64 L CB 2.597 44.889 42.059 0.388 0.000 1.361 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 2.144 123.669 121.223 0.503 0.000 2.313 65 L HA 0.547 4.903 4.340 0.026 0.000 0.283 65 L C -1.394 175.717 176.870 0.402 0.000 1.013 65 L CA 0.037 55.189 54.840 0.519 0.000 0.816 65 L CB 0.973 43.272 42.059 0.400 0.000 1.236 65 L HN 0.267 nan 8.230 nan 0.000 0.419 66 Y N 5.416 125.902 120.300 0.310 0.000 2.360 66 Y HA 0.617 5.186 4.550 0.030 0.000 0.337 66 Y C -0.673 175.352 175.900 0.208 0.000 1.039 66 Y CA -0.183 58.046 58.100 0.214 0.000 1.109 66 Y CB 1.468 39.989 38.460 0.102 0.000 1.201 66 Y HN 0.583 nan 8.280 nan 0.000 0.458 67 Y N -0.697 119.684 120.300 0.136 0.000 2.552 67 Y HA 0.772 5.337 4.550 0.025 0.000 0.337 67 Y C -1.026 174.939 175.900 0.110 0.000 1.094 67 Y CA -1.239 56.901 58.100 0.067 0.000 1.028 67 Y CB 1.807 40.285 38.460 0.029 0.000 1.321 67 Y HN 0.518 nan 8.280 nan 0.000 0.456 68 T N 1.381 116.060 114.554 0.208 0.000 2.932 68 T HA 0.268 4.634 4.350 0.026 0.000 0.318 68 T C -1.524 173.238 174.700 0.102 0.000 1.265 68 T CA -0.664 61.517 62.100 0.135 0.000 1.036 68 T CB 1.685 70.559 68.868 0.009 0.000 1.209 68 T HN 0.860 nan 8.240 nan 0.000 0.484 69 E N 1.985 122.142 120.200 -0.071 0.000 2.414 69 E HA 0.457 4.822 4.350 0.026 0.000 0.263 69 E C -0.830 175.706 176.600 -0.107 0.000 1.000 69 E CA 0.037 56.161 56.400 -0.459 0.000 0.914 69 E CB 0.322 29.774 29.700 -0.415 0.000 0.948 69 E HN 0.405 nan 8.360 nan 0.000 0.444 70 F N 0.195 119.890 119.950 -0.424 0.000 2.654 70 F HA 0.444 4.989 4.527 0.029 0.000 0.308 70 F C -1.340 174.290 175.800 -0.283 0.000 1.108 70 F CA -1.175 56.633 58.000 -0.321 0.000 0.957 70 F CB 1.307 40.023 39.000 -0.473 0.000 1.309 70 F HN 0.084 nan 8.300 nan 0.000 0.446 71 T N 4.878 119.165 114.554 -0.446 0.000 2.874 71 T HA 0.431 4.797 4.350 0.026 0.000 0.321 71 T C -2.816 171.594 174.700 -0.483 0.000 1.075 71 T CA -1.169 60.633 62.100 -0.496 0.000 0.966 71 T CB 0.947 69.689 68.868 -0.210 0.000 1.001 71 T HN 0.429 nan 8.240 nan 0.000 0.476 72 P HA 0.235 nan 4.420 nan 0.000 0.271 72 P C -0.064 177.237 177.300 0.001 0.000 1.216 72 P CA -0.151 62.777 63.100 -0.286 0.000 0.771 72 P CB 0.741 32.300 31.700 -0.235 0.000 0.864 73 T N -1.232 113.425 114.554 0.171 0.000 2.883 73 T HA 0.308 4.673 4.350 0.026 0.000 0.284 73 T C 0.979 175.775 174.700 0.160 0.000 1.041 73 T CA -0.506 61.670 62.100 0.126 0.000 1.007 73 T CB 1.426 70.356 68.868 0.103 0.000 1.220 73 T HN 0.169 nan 8.240 nan 0.000 0.552 74 E N 0.676 120.938 120.200 0.104 0.000 2.047 74 E HA -0.095 4.271 4.350 0.026 0.000 0.191 74 E C 2.000 178.659 176.600 0.099 0.000 0.987 74 E CA 1.631 58.085 56.400 0.091 0.000 0.799 74 E CB -0.166 29.568 29.700 0.056 0.000 0.752 74 E HN 0.819 nan 8.360 nan 0.000 0.449 75 K N 0.116 120.567 120.400 0.085 0.000 2.137 75 K HA 0.014 4.349 4.320 0.026 0.000 0.202 75 K C 0.349 176.994 176.600 0.076 0.000 1.052 75 K CA 0.478 56.804 56.287 0.066 0.000 0.961 75 K CB -0.114 32.411 32.500 0.041 0.000 0.741 75 K HN -0.157 nan 8.250 nan 0.000 0.452 76 D N 2.987 123.448 120.400 0.102 0.000 2.450 76 D HA 0.029 4.684 4.640 0.026 0.000 0.247 76 D C -0.401 175.947 176.300 0.079 0.000 1.162 76 D CA 0.626 54.653 54.000 0.044 0.000 0.879 76 D CB 0.699 41.554 40.800 0.092 0.000 1.163 76 D HN 0.218 nan 8.370 nan 0.000 0.472 77 E N 1.731 121.893 120.200 -0.062 0.000 2.231 77 E HA 0.312 4.677 4.350 0.026 0.000 0.277 77 E C -0.692 175.824 176.600 -0.140 0.000 0.999 77 E CA -0.528 55.892 56.400 0.033 0.000 0.827 77 E CB 1.290 31.008 29.700 0.030 0.000 1.101 77 E HN 0.355 nan 8.360 nan 0.000 0.393 78 Y N -0.045 120.406 120.300 0.251 0.000 2.499 78 Y HA 0.625 5.190 4.550 0.024 0.000 0.347 78 Y C 0.036 176.045 175.900 0.180 0.000 0.987 78 Y CA -0.622 57.588 58.100 0.184 0.000 1.044 78 Y CB 2.350 40.901 38.460 0.152 0.000 1.245 78 Y HN 0.614 nan 8.280 nan 0.000 0.461 79 A N 0.532 123.495 122.820 0.238 0.000 2.599 79 A HA 0.683 5.019 4.320 0.026 0.000 0.290 79 A C -1.929 175.705 177.584 0.084 0.000 1.101 79 A CA -0.743 51.389 52.037 0.159 0.000 0.674 79 A CB 1.108 20.170 19.000 0.103 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.419 80 c N 0.572 119.208 118.600 0.061 0.000 2.379 80 c HA 0.836 5.422 4.570 0.026 0.000 0.323 80 c C -0.004 174.079 174.090 -0.012 0.000 1.262 80 c CA -0.458 55.875 56.329 0.007 0.000 1.581 80 c CB 0.488 43.007 42.510 0.014 0.000 2.221 80 c HN 0.886 nan 8.230 nan 0.000 0.497 81 R N 4.615 125.085 120.500 -0.050 0.000 2.343 81 R HA 0.762 5.117 4.340 0.026 0.000 0.320 81 R C -1.655 174.581 176.300 -0.106 0.000 0.956 81 R CA -0.314 55.751 56.100 -0.059 0.000 0.836 81 R CB 1.282 31.553 30.300 -0.049 0.000 1.151 81 R HN 0.659 nan 8.270 nan 0.000 0.450 82 V N 4.391 124.248 119.914 -0.096 0.000 2.540 82 V HA 0.391 4.527 4.120 0.026 0.000 0.302 82 V C -0.475 175.560 176.094 -0.097 0.000 1.035 82 V CA -0.857 61.363 62.300 -0.134 0.000 0.873 82 V CB 1.856 33.593 31.823 -0.144 0.000 0.992 82 V HN 0.851 nan 8.190 nan 0.000 0.428 83 N N 2.037 120.673 118.700 -0.107 0.000 2.269 83 N HA 0.554 5.309 4.740 0.026 0.000 0.304 83 N C -1.516 173.978 175.510 -0.027 0.000 1.072 83 N CA -0.582 52.432 53.050 -0.060 0.000 0.802 83 N CB 1.421 39.871 38.487 -0.061 0.000 1.348 83 N HN 0.874 nan 8.380 nan 0.000 0.484 84 H N 2.071 121.069 119.070 -0.119 0.000 3.037 84 H HA 0.094 4.657 4.556 0.011 0.000 0.355 84 H C 0.279 175.576 175.328 -0.051 0.000 1.263 84 H CA -0.579 55.401 56.048 -0.113 0.000 1.129 84 H CB 2.053 31.734 29.762 -0.135 0.000 1.861 84 H HN 0.381 nan 8.280 nan 0.000 0.546 85 V N 2.855 122.456 119.914 -0.523 0.000 2.324 85 V HA -0.264 3.871 4.120 0.026 0.000 0.250 85 V C 2.259 178.302 176.094 -0.084 0.000 1.060 85 V CA 3.217 65.352 62.300 -0.274 0.000 1.042 85 V CB -0.686 30.962 31.823 -0.292 0.000 0.650 85 V HN 0.953 nan 8.190 nan 0.000 0.450 86 T N -1.783 112.803 114.554 0.053 0.000 3.077 86 T HA 0.012 4.378 4.350 0.026 0.000 0.269 86 T C 0.531 175.292 174.700 0.101 0.000 1.146 86 T CA 0.606 62.800 62.100 0.155 0.000 1.091 86 T CB -0.642 68.402 68.868 0.293 0.000 0.892 86 T HN 0.406 nan 8.240 nan 0.000 0.533 87 L N 1.834 123.101 121.223 0.073 0.000 2.322 87 L HA 0.399 4.754 4.340 0.026 0.000 0.281 87 L C 1.485 178.363 176.870 0.014 0.000 1.014 87 L CA -0.774 54.091 54.840 0.042 0.000 0.815 87 L CB 1.944 44.025 42.059 0.038 0.000 1.247 87 L HN 0.118 nan 8.230 nan 0.000 0.421 88 S N 1.606 117.313 115.700 0.012 0.000 2.368 88 S HA -0.087 4.399 4.470 0.026 0.000 0.224 88 S C 0.469 175.067 174.600 -0.003 0.000 1.029 88 S CA 0.375 58.577 58.200 0.003 0.000 0.988 88 S CB -0.249 62.954 63.200 0.005 0.000 0.838 88 S HN 0.743 nan 8.310 nan 0.000 0.462 89 Q N 0.419 120.218 119.800 -0.002 0.000 2.484 89 Q HA 0.669 5.024 4.340 0.026 0.000 0.285 89 Q C -3.445 172.549 176.000 -0.010 0.000 1.097 89 Q CA -2.847 52.952 55.803 -0.007 0.000 0.802 89 Q CB 0.665 29.400 28.738 -0.005 0.000 1.444 89 Q HN -0.048 nan 8.270 nan 0.000 0.429 90 P HA 0.057 nan 4.420 nan 0.000 0.271 90 P C -1.241 176.048 177.300 -0.017 0.000 1.216 90 P CA -0.174 62.912 63.100 -0.024 0.000 0.776 90 P CB 0.539 32.220 31.700 -0.031 0.000 0.881 91 K N 3.520 123.907 120.400 -0.021 0.000 2.213 91 K HA 0.413 4.749 4.320 0.026 0.000 0.270 91 K C -0.682 175.912 176.600 -0.011 0.000 1.002 91 K CA -0.488 55.792 56.287 -0.011 0.000 0.868 91 K CB 0.390 32.884 32.500 -0.009 0.000 1.093 91 K HN 0.431 nan 8.250 nan 0.000 0.454 92 I N 4.819 125.390 120.570 0.002 0.000 2.354 92 I HA 0.225 4.411 4.170 0.026 0.000 0.292 92 I C -0.645 175.489 176.117 0.030 0.000 0.989 92 I CA -1.144 60.163 61.300 0.011 0.000 1.188 92 I CB 1.829 39.837 38.000 0.012 0.000 1.342 92 I HN 0.261 nan 8.210 nan 0.000 0.457 93 V N 6.812 126.753 119.914 0.045 0.000 2.378 93 V HA 0.285 4.421 4.120 0.026 0.000 0.288 93 V C 0.106 176.265 176.094 0.108 0.000 1.016 93 V CA -0.955 61.388 62.300 0.072 0.000 0.840 93 V CB 1.500 33.373 31.823 0.082 0.000 0.994 93 V HN 0.656 nan 8.190 nan 0.000 0.431 94 K N 3.220 123.685 120.400 0.109 0.000 2.270 94 K HA 0.182 4.518 4.320 0.026 0.000 0.276 94 K C -0.517 176.214 176.600 0.219 0.000 1.023 94 K CA -0.368 56.008 56.287 0.148 0.000 0.955 94 K CB 1.101 33.661 32.500 0.099 0.000 0.975 94 K HN 0.686 nan 8.250 nan 0.000 0.471 95 W N 3.834 125.195 121.300 0.101 0.000 2.304 95 W HA 0.076 4.750 4.660 0.023 0.000 0.313 95 W C -0.618 175.973 176.519 0.121 0.000 1.323 95 W CA -0.094 57.318 57.345 0.112 0.000 1.223 95 W CB 0.504 30.031 29.460 0.111 0.000 1.237 95 W HN 0.431 nan 8.180 nan 0.000 0.535 96 D N 5.608 125.690 120.400 -0.531 0.000 2.549 96 D HA 0.164 4.820 4.640 0.026 0.000 0.251 96 D C 1.299 177.127 176.300 -0.786 0.000 1.153 96 D CA -0.597 53.051 54.000 -0.585 0.000 0.861 96 D CB 1.285 41.957 40.800 -0.214 0.000 1.207 96 D HN 0.657 nan 8.370 nan 0.000 0.543 97 R N 2.158 122.077 120.500 -0.970 0.000 2.293 97 R HA -0.040 4.316 4.340 0.026 0.000 0.219 97 R C -0.325 175.894 176.300 -0.135 0.000 1.091 97 R CA 0.759 56.553 56.100 -0.509 0.000 1.004 97 R CB 0.072 30.157 30.300 -0.357 0.000 0.865 97 R HN 0.190 nan 8.270 nan 0.000 0.469 98 D N 0.295 120.605 120.400 -0.150 0.000 2.358 98 D HA 0.185 4.840 4.640 0.026 0.000 0.224 98 D C 0.334 176.619 176.300 -0.024 0.000 1.123 98 D CA 0.436 54.402 54.000 -0.057 0.000 0.833 98 D CB 0.388 41.153 40.800 -0.060 0.000 0.946 98 D HN 0.223 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.596 119.600 -0.007 0.000 2.572 99 M HA 0.000 4.496 4.480 0.026 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411